GENERAL INFO

Title: 000070736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -401.587078853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3378 3.2562 0.0815 4.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8423 -52.4149 -55.3052 8.7919 1.3514 1.6601

JOB |

Energies

Energy Value Units
SCF Done: -401.587086636 Eh
Zero-point correction 0.145286 Eh
Thermal correction to Energy 0.153071 Eh
Thermal correction to Enthalpy 0.154015 Eh
Thermal correction to Gibbs Free Energy 0.112617 Eh
Sum of electronic and zero-point Energies -401.441801 Eh
Sum of electronic and thermal Energies -401.434016 Eh
Sum of electronic and thermal Enthalpies -401.433071 Eh
Sum of electronic and thermal Free Energies -401.474470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7749 2.7387 0.0114 4.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9854 -48.9940 -55.7096 -7.8674 -0.0121 -0.0185

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